[Wien] SCF stop at scf1 and what is the matter?

[Jorissen Kevin]

Hi,
as chapter 12 of the users guide ('troubleshooting') mentions, it is important in which iteration of the SCF cycle this happens : 
 
*1st iteration : there's probably a mistake in your input files
*later iteration : your calculation may have diverged.  Check this, if necessary you may try to run again with a smaller mixing parameter, eg.  (Restart from initialization, of course).
I believe there is also a faq page about this topic?
 
Kevin.
 
 

	-----Oorspronkelijk bericht----- 
	Van: panzhijun2002 at sjtu.edu.cn [mailto:panzhijun2002 at sjtu.edu.cn] 
	Verzonden: ma 11/10/2003 3:57 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] SCF stop at scf1 and what is the matter?
	
	

	Hi,professors:
	   SCF of a case stops at scf1 and the error information is as follows(at lapw1.error):
	
	     \'SELECT\' - no energy limits found for L= 1                                   
	     \'SELECT\' - E-bottom   -5.50500   E-top -200.00000   
	
	 What is the matter and how to fix it? Thank you for help.                        
	
	  

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